(4-(((4-(thiophen-2-yl)thiazol-2-yl)amino)methyl)phenyl)sulfamic acid

ID: ALA5287584

Chembl Id: CHEMBL5287584

Max Phase: Preclinical

Molecular Formula: C14H13N3O3S3

Molecular Weight: 367.48

Names and Identifiers

Canonical SMILES:  O=S(=O)(O)Nc1ccc(CNc2nc(-c3cccs3)cs2)cc1

Standard InChI:  InChI=1S/C14H13N3O3S3/c18-23(19,20)17-11-5-3-10(4-6-11)8-15-14-16-12(9-22-14)13-2-1-7-21-13/h1-7,9,17H,8H2,(H,15,16)(H,18,19,20)

Standard InChI Key:  IRVAHGJBKPQHBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287584

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.48

Molecular Weight (Monoisotopic): 367.0119

AlogP: 3.70

#Rotatable Bonds: 6

Polar Surface Area: 91.32

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.31

CX Basic pKa: 2.64

CX LogP: 0.16

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.98

References

1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S..  (2020)  Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors.,  28  (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777]

Source

Source(1):

• Scientific Literature